13915664
  -OEChem-06042102483D

 41 42  0     1  0  0  0  0  0999 V2000
    3.2465    0.1180    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    1.2813   -2.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292   -1.4779   -2.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -2.4042    0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -1.6198    2.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    1.1799    0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    3.0513    0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1291   -2.0333   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    0.3265   -1.1174 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4461   -0.6974   -1.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2927    1.0536    0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4088   -1.6038    0.0699 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3794   -0.7534    1.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0780    1.9669    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    1.8516    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    0.8709    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    1.2921    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    0.4173    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.9441    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    0.9744   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -1.7713    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616    0.1472   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421   -1.2258   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -0.1811   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146   -0.1842   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    1.6774    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523   -2.3019    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913   -0.1532    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    2.7438   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    2.4416    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    1.7344   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367   -0.8640   -3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -1.8295    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -2.3898    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -0.1619    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    2.3478    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -1.4088    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557    2.0418   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096   -2.8395    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1176    0.5844   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8970   -1.4898   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13915664

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
947
619
102
32
371
214
97
147
495
36
79
825
618
139
797
193
849
753
383
89
57
360
92
188
141
65
98
783
684
676
103
26
19
689
354
841
934
531
500
384
600
264
76
863
460
126
67
895
12
303
289
305
11
416
605
726
902
35
461
925
59
772
250
725
60
694
207
716
762
519
202
547
291
277
357
64
754
77
496
550
311
81
570
740
62
231
456
335
175
692
340
115
286
223
487
5
707
6
124
930
503
229
51
58
584
18
25
334
780
38
48
913
414
520
171
1
476
691
889
402
298
221
299
472
44
409
313
182
15
200
540
31
306
240
821
700
887
3
760
542
379
578
436
412
606
318
93
369
78
807
893
43
143
839
66
20
462
316
920
768
83
212
22
629

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.71
16 -0.14
17 -0.18
18 0.03
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 0.08
3 -0.68
31 0.4
32 0.4
33 0.4
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.45
5 -0.68
6 -0.43
7 -0.57
8 -0.53
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 donor
6 1 9 10 11 12 13 rings
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00D4561000000002

> <PUBCHEM_MMFF94_ENERGY>
61.1704

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.04

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17830733154676493642
10378564 45 12685083749145174768
10498660 4 11963399535167542988
11069576 57 17459747026263280234
11720765 8 13118546413419174656
11796584 16 18410572855817931305
125118 31 10447665595329198323
12596602 18 14045734937705385391
13150687 139 18120397564821555604
13533116 47 17988645263432911369
13782708 43 18269551801738945087
13955234 65 17914050065119993057
1420 369 18344148085608269729
14216079 64 18339921619727089271
14251740 57 17989211434226682774
14251751 18 18114732755252892312
14251764 75 12390356461849014618
14347332 77 18408599267486358725
14528608 73 11674876706403353217
14848178 5 18131069320746393265
15183329 4 18335421249492859309
17134984 74 17894917389837555955
17844677 252 18413111680107487697
17857418 61 18335416855287524633
1813 80 18259704497331466181
18222031 100 18273501177868736717
19377110 9 12247668388537120909
193927 3 18273221889088187729
19438510 23 12390069463924181834
1979834 28 17346884446287787999
20369508 70 18413105074215495896
20403669 9 18342177765192778479
20626108 58 17896310325821561096
20645477 70 18411138073350827440
21279426 13 18410569570790461693
21315763 87 17203039772764606995
21968339 14 15719400551264337438
23522609 53 18118996705124230157
23559900 14 18339915043984674105
239999 70 18342459274856573872
2748736 6 9295025526986236643
2838139 119 11242239801701218563
3004659 81 18259704488777785298
465052 167 18060144244875178868
5104073 3 18131071567484282057
59682541 52 16081359740020121627
7970288 3 18341050692681366486
86090 222 16772980054361146815
960060 61 17603589633637807748

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
16.6
2.54
1.47
18.73
0.24
0.21
-10.37
1.82
-0.2
-0.24
-3.34
-0.48
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.826

> <PUBCHEM_SHAPE_VOLUME>
237.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
